7-(2-Chloroethyl)theophylline
Basic information
- CAS
5878-61-5- Standard SMILES
Cn1c(=O)c2c(ncn2CCCl)n(C)c1=O- InChIKey
QCIARNIKNKKHFH-UHFFFAOYSA-N- Molecular formula
- C9H11ClN4O2
- Average molar mass
- 242.66 g/mol
- Monoisotopic mass
- 242.0570533
Overview
7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione is an oxopurine.
Names & identifiers
- Preferred name
- 7-(2-Chloroethyl)theophylline
- IUPAC
- 7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione
- English name
- 7-(2-CHLOROETHYL)THEOPHYLLINE
- Molecular formula
- C9H11ClN4O2
- Molecular weight
- 242.66
Names & synonyms
7-(2-Chloroethyl)theophylline5878-61-5BenaphyllinEupnophile7-(Chloroethyl)theophyllineTheophylline, 7-(2-chloroethyl)-beta-ChloroethyltheophyllineBENAPHYLLINE1H-Purine-2,6-dione, 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl-Y7202UN6B7NSC-337614DTXSID80207510
Show more names
BenafyllineTIMTEC-BB SBB005578LABOTEST-BB LT00440865Chloroethyltheophylline7-(2-Chloroethyl)theophyline
RefChem:545030DTXCID30130001227-553-27-(2-Chloroethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione7-(beta-Chloroethyl)theophyllineMFCD000057607-(2-Chloroethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione.beta.-Chloroethyltheophylline
Database identifiers
- CAS
5878-61-5- PubChem CID
- 1882
- DTXSID
DTXSID80207510- ChEMBL
CHEMBL23903- ChEBI
CHEBI:107641- UNII
- Y7202UN6B7
- EC Number
- 227-553-2
- Nikkaji
- J8.302J
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 325
Physicochemical properties
- Melting point
- 122 · 122-127 °C
- Boiling point
- 459.8 · 459.8±51.0 °C(Predicted)
- Density
- 1.6524 · 1.6524 (rough estimate)
- refractive index
- 1.579 · 1.5790 (estimate)
- RTECS
- 5090000 · XH5090000
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- solubility
- Soluble in DMSO. Moderately soluble in ethanol.
- pka
- 0.22 · 0.22±0.70(Predicted)
- form
- Crystalline Powder
- color
- White
- CAS DataBase Reference
- 5878 · 5878-61-5
- FDA UNII
- 7202 UN6B7 · Y7202UN6B7
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 301 · P301+P312a-P330-P501a-P264-P270-P301+P312+P330-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 29335995
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Hazard statements
- H302
- Precautionary statements
- P301+P312a-P330-P501a-P264-P270-P301+P312+P330-P501
Chemistry & industry
Applications
UsesAn adenosine receptor antagonist
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione is an oxopurine.
Suppliers
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Related reactions
4 records
Compound notes
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